1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 666819
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(C3CCN(Cc4occc4)CC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccco1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H31N5O2/c31-25(27-21-6-1-7-23(17-21)30-13-4-11-26-30)20-5-2-12-29(18-20)22-9-14-28(15-10-22)19-24-8-3-16-32-24/h1,3-4,6-8,11,13,16-17,20,22H,2,5,9-10,12,14-15,18-19H2,(H,27,31)
• InChIKey: SMUOUZVGEZLTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1'-(2-furylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8506237
• LogD (pH = 7.4): 0.15978341
• Log P: 2.7508337
• Molar Refractivity: 127.3096 cm^3
• Polarizability: 48.754986 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -4.34
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 6